(1r,4r)-4-[(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 216596
• Molecular Formular: C25H30ClNO6
• Molecular Mass: 475.9618
• Monoisotopic Mass: 475.17616537
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC=C(C)C)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)OCC=C(C)C)Cl)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H30ClNO6/c1-14(2)8-9-32-22-12-21-18(10-20(22)26)15(3)19(25(31)33-21)11-23(28)27-13-16-4-6-17(7-5-16)24(29)30/h8,10,12,16-17H,4-7,9,11,13H2,1-3H3,(H,27,28)(H,29,30)/t16-,17-
• InChIKey: UQLHCQSBMZBROB-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164272506
• PubChem CID: 16406873

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.095671
• LogD (pH = 7.4): 1.3300878
• Log P: 4.1640124
• Molar Refractivity: 125.5441 cm^3
• Polarizability: 48.5293 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds